2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

C31H26FN7O3 — CID 175498186

IUPAC2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccnc2C2CNCCO2)c2c(N)ncnc21
InChIInChI=1S/C31H26FN7O3/c1-17(29-24(18-6-4-7-19(32)14-18)28(40)20-8-2-3-10-22(20)42-29)39-31-25(30(33)36-16-37-31)27(38-39)21-9-5-11-35-26(21)23-15-34-12-13-41-23/h2-11,14,16-17,23,34H,12-13,15H2,1H3,(H2,33,36,37)
InChIKeyIRSMLZUSJPJMTD-UHFFFAOYSA-N
MW563.59 g/mol
LogP4.65
Rot. Bonds5

About 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 175498186) has the molecular formula C31H26FN7O3 and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID175498186
Molecular FormulaC31H26FN7O3
Molecular Weight563.59 g/mol
Exact Mass563.21
IUPAC Name2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccnc2C2CNCCO2)c2c(N)ncnc21
InChIInChI=1S/C31H26FN7O3/c1-17(29-24(18-6-4-7-19(32)14-18)28(40)20-8-2-3-10-22(20)42-29)39-31-25(30(33)36-16-37-31)27(38-39)21-9-5-11-35-26(21)23-15-34-12-13-41-23/h2-11,14,16-17,23,34H,12-13,15H2,1H3,(H2,33,36,37)
InChIKeyIRSMLZUSJPJMTD-UHFFFAOYSA-N
XLogP4.65
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 175498186) is 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccnc2C2CNCCO2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is IRSMLZUSJPJMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O3/c1-17(29-24(18-6-4-7-19(32)14-18)28(40)20-8-2-3-10-22(20)42-29)39-31-25(30(33)36-16-37-31)27(38-39)21-9-5-11-35-26(21)23-15-34-12-13-41-23/h2-11,14,16-17,23,34H,12-13,15H2,1H3,(H2,33,36,37).
What are the key properties of 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 563.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 175498186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).